Microstates

Showing 7101 through 7200 of 7698
Rank Microstate SMILES ΔG / kcal M-1
7101 MAT-POS-e9e99895-3_3 molecule C[C@@](c1ccc(c(c1)Cl)Cl)(C(=O)Nc2cncc3c2cccc3)NC(=O)[C@H]4CCC(=O)NC4 −5.9 ± 0.2
7102 MIC-UNK-5a93dd5f-4_2 molecule CC(=O)NC1CC[NH+](CC1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −5.9 ± 0.4
7103 ALP-POS-2da19ca7-5_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CCC(CC5)c6n[n-]nn6 −5.9 ± 0.3
7104 DAR-DIA-6a508060-8_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@H]3CCOc4c3cc(cc4)C5CC5 −5.9 ± 0.3
7105 MIC-UNK-5a93dd5f-5_4 molecule CC(=O)N[C@H]1CC[N@H+](C1)[C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −5.9 ± 0.4
7106 EDG-MED-5d232de5-2_1 molecule c1cc2cncc(c2cc1F)NC(=O)[C@H]3CCOc4c3cc(cc4)Cl −5.9 ± 0.2
7107 DAR-DIA-9e4459de-11_16 molecule c1cc2c(c(c1)NCOCCOCCOc3ccc4c(c3)cncc4NC(=O)[C@H]5CCOc6c5cc(cc6)Cl)c(n(c2O)[C@H]7CCC(=O)NC7=O)O −5.9 ± 0.5
7108 DAR-DIA-0d514e7d-31_12 molecule C[C@H]1CCO[C@H]2C=CC(=C[C@@H]2[C@H]1C(=O)Nc3cncc4c3cccc4)Cl −5.9 ± 0.3
7109 LON-WEI-4d77710c-39_2 molecule C[C@H](CCc1ccco1)NC(=O)Nc2cn(c(=O)c3c2cccc3)C −5.87 ± 0.10
7110 EN300-6733459_3_2_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCNC(=O)[C@]56CCC[N@]5S(=O)(=O)CC6 −5.9 ± 0.5
7111 RAL-THA-05e671eb-35_1 molecule COc1cccc2c1[C@@H](CCO2)C(=O)Nc3cncc4c3cccc4 −5.9 ± 0.1
7112 RAL-THA-8416115c-11_4 molecule c1ccc2c(c1)cncc2NC(=O)[C@H]3CCN(c4c3cc(cc4)Cl)Cc5cnc[nH]5 −5.9 ± 0.4
7113 MAT-POS-5d65ec79-2_1 molecule CNC(=O)C[C@@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −5.9 ± 0.3
7114 MIC-UNK-91acba05-5_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@H]3CCNc4c3cc(cc4)Cl −5.9 ± 0.2
7115 MAT-POS-8d5af1ef-1_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@H]3CC(=O)Nc4c3cc(cc4)Br −5.85 ± 0.10
7116 MAK-UNK-c749d764-4_4 molecule CS[C@H]1CCC[C@H]([C@@H]1O)CC(=O)Nc2cncc3c2cccc3 −5.8 ± 0.3
7117 BEN-BAS-c2bc0d80-5_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@H]3CCOc4c3[nH]c(cc4=O)Cl −5.8 ± 0.3
7118 LON-WEI-4d77710c-28_1 molecule CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)NCc3cc(ccc3OC)OC −5.8 ± 0.6
7119 MIC-UNK-cdc2493e-12_4 molecule C[NH+](C)[C@H]1CC[C@H](C1)N(c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −5.8 ± 0.4
7120 MAT-POS-c74bc7b3-2_1 molecule C[C@@]1(CCNc2c1cc(c(c2)Cl)Cl)C(=O)Nc3cncc4c3cccc4 −5.8 ± 0.3
7121 MAK-UNK-ffc90da7-4_8 molecule C[C@H](C[NH2+]C[C@H]1CCCO1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −5.8 ± 0.4
7122 EN300-117756_2_1_1 molecule CCCCS(=O)(=O)NCC(=O)NC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −5.8 ± 0.3
7123 EDG-MED-ba1ac7b9-25_4 molecule C[C@H]1CN(CC[N@H+]1CCO)C(=O)C[C@@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −5.8 ± 0.5
7124 EN300-61636_2_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)C5(CC5)C(=O)NC6CC6 −5.8 ± 0.2
7125 DAR-DIA-0d514e7d-31_9 molecule C[C@@H]1CCO[C@@H]2C=CC(=C[C@@H]2[C@H]1C(=O)Nc3cncc4c3cccc4)Cl −5.8 ± 0.3
7126 EDJ-MED-ee07cf00-7_1 molecule Cc1c(c(=O)ccn1CC(=O)N[C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4)[O-] −5.8 ± 0.4
7127 MAK-UNK-8be7dca9-7_2 molecule c1cc2cncc(c2cc1C(=O)[O-])NC(=O)[C@H]3CCOc4c3cc(cc4)Cl −5.8 ± 0.3
7128 KAD-UNI-8a629cb0-9_1 molecule C[C@@H](C(=O)N1CCN(CC1)C(=O)C)O[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −5.8 ± 0.4
7129 EN300-237952_2_1_1 molecule CCN1C[C@@H](CC1=O)NC(=O)CC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −5.8 ± 0.3
7130 EDG-MED-ba1ac7b9-27_6 molecule C[C@H]1C[N@@H+](CCN1C(=O)C[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)CCO −5.8 ± 0.6
7131 LON-WEI-4d77710c-57_1 molecule CC(C)OCCCN(Cc1ccco1)C(=O)Nc2cn(c(=O)c3c2cccc3)C −5.8 ± 0.5
7132 BEN-DND-f2e727cd-4_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@H]3COCc4c3cc(cc4)Cl −5.8 ± 0.3
7133 MAK-UNK-c749d764-16_10 molecule C[C@H](N(c1cncc2c1cccc2)C(=O)C[C@@H]3CCC[C@@H]([C@H]3O)C(F)F)O −5.8 ± 0.5
7134 LON-WEI-4d77710c-9_1 molecule Cc1cc(no1)NC(=O)Nc2cn(c(=O)c3c2cccc3)CC(C)C −5.8 ± 0.4
7135 LON-WEI-5e7d1b3e-36_1 molecule Cc1cc(c(cc1Cl)OC)NC(=O)Nc2cn(c(=O)c3c2cccc3)C −5.8 ± 0.5
7136 MAT-POS-e69ad64a-1_1 molecule C=CC(=O)N(c1cncc2c1cccc2)C(=O)[C@@H]3CCNc4c3cc(cc4)Cl −5.8 ± 0.6
7137 EDG-MED-ba1ac7b9-15_3 molecule C[C@@H]1C[N@H+](CCN1C(=O)C[C@@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)C −5.8 ± 0.7
7138 DAR-DIA-6a508060-13_1 molecule CS(=O)(=O)NCC[C@@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −5.8 ± 0.4
7139 RAL-THA-05e671eb-34_2 molecule Cc1cccc2c1[C@H](CCO2)C(=O)Nc3cncc4c3cccc4 −5.8 ± 0.3
7140 EN300-366050_2_2_1 molecule CC[C@H](Cn1cc(nn1)C(=O)NC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)O −5.8 ± 0.2
7141 EN300-7433864_2_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)c5c[nH]c(=O)n(c5=O)C6CC6 −5.7 ± 0.3
7142 EN300-52768_2_2_1 molecule CCCS(=O)(=O)[C@H](C)C(=O)NC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −5.7 ± 0.2
7143 EDG-MED-5d232de5-5_1 molecule CN1CC[C@@H](c2c1ccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −5.7 ± 0.3
7144 RAL-THA-05e671eb-28_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@H]3CCOc4c3c(c(cc4)Cl)F −5.7 ± 0.2
7145 ALP-POS-5bb456a5-1_7 molecule C[C@@H]1C[N@](CC[C@H]1NC(=O)C[C@@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)S(=O)(=O)C −5.7 ± 0.4
7146 EN300-251867_2_1_1 molecule COCCn1cc(nn1)C(=O)NC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −5.7 ± 0.2
7147 MAT-POS-11b63608-1_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@H]3CCOc4c3cc(cc4)Br −5.73 ± 0.09
7148 EN300-263392_2_1_1 molecule CS(=O)(=O)Cc1nc(co1)C(=O)NC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −5.7 ± 0.2
7149 EDG-MED-ba1ac7b9-28_1 molecule C[N@@H+](CCO)C1CCN(CC1)C(=O)C[C@@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −5.7 ± 0.6
7150 ALP-POS-5bb456a5-5_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CCC(CC5)c6n[n-]nn6 −5.7 ± 0.3
7151 MAT-POS-43c25e9b-1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@H]3CC(=O)Nc4c3cc(cc4)Cl −5.7 ± 0.3
7152 MAK-UNK-f481d203-3_1 molecule c1ccc(cc1)[C@H](C(=O)Nc2cncc3c2cccc3)[NH3+] −5.7 ± 0.3
7153 MAK-UNK-8be7dca9-8_2 molecule c1cc2cncc(c2cc1CC(=O)[O-])NC(=O)[C@H]3CCOc4c3cc(cc4)Cl −5.7 ± 0.3
7154 RAL-THA-05e671eb-8_2 molecule COc1ccc2c(c1)[C@H](CCO2)C(=O)Nc3cncc4c3cccc4 −5.7 ± 0.2
7155 MIC-UNK-91acba05-6_1 molecule CN1CC[C@@H](c2c1ccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −5.7 ± 0.3
7156 EN300-1587757_1_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)NC(=O)[C@@H]5CCCNS5(=O)=O −5.7 ± 0.2
7157 EDG-MED-ba1ac7b9-15_4 molecule C[C@H]1C[N@H+](CCN1C(=O)C[C@@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)C −5.7 ± 0.4
7158 RAL-THA-05e671eb-1_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@H]3CCOc4c3cccc4 −5.7 ± 0.2
7159 ALP-POS-5bb456a5-5_2 molecule c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)CC(=O)N5CCC(CC5)c6n[n-]nn6 −5.7 ± 0.7
7160 EDG-MED-ba1ac7b9-14_3 molecule C[N@@]1CCN(C[C@H]1C#N)C(=O)C[C@@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −5.7 ± 0.4
7161 MAT-POS-9db1e783-1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@]3(CCOc4c3cc(cc4)Cl)O −5.7 ± 0.3
7162 ALP-POS-5bb456a5-10_1 molecule CCNC(=O)C[NH+]1CCN(CC1)C(=O)C[C@@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −5.7 ± 0.4
7163 EN300-220228_2_1_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CNC(=O)c5cnc6cc[nH]n6c5=O −5.7 ± 0.2
7164 LON-WEI-5e7d1b3e-42_1 molecule CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)N[C@@H]3CCCc4c3cccc4 −5.7 ± 0.4
7165 MAR-UCB-f313ec4d-3_1 molecule COc1ccccc1OCCC(=O)Nc2cncc3c2cccc3 −5.67 ± 0.10
7166 ALP-UNI-0676e700-18_2 molecule Cc1nnc2n1C[C@@H]([N@H+](C2)C)C(=O)NC[C@]3(CCOc4c3cc(cc4)Cl)C(=O)Nc5cncc6c5cccc6 −5.7 ± 0.5
7167 LON-WEI-4d77710c-50_1 molecule CCCC[N@@H+](CCNC(=O)Nc1cn(c(=O)c2c1cccc2)C)Cc3ccco3 −5.7 ± 0.6
7168 NIR-THE-590dedc7-1_1 molecule CC(=O)N1CC[NH+](CC1)[C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −5.7 ± 0.4
7169 DAR-DIA-0d514e7d-31_10 molecule C[C@H]1CCO[C@@H]2C=CC(=C[C@@H]2[C@H]1C(=O)Nc3cncc4c3cccc4)Cl −5.7 ± 0.2
7170 EN300-223491_2_1_1 molecule Cn1cnn(c1=O)CCC(=O)NC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −5.7 ± 0.3
7171 JOH-UNI-ea72002d-6_2 molecule C=CS(=O)(=O)NN(c1cncc2c1cccc2)C(=O)[C@H]3CCOc4c3cc(cc4)Cl −5.7 ± 0.3
7172 ALF-EVA-ced740bd-1_2 molecule COc1c(ccc2c1c(cnc2)NC(=O)[C@H]3CCOc4c3cc(cc4)Cl)Cl −5.6 ± 0.3
7173 LON-WEI-5e7d1b3e-51_1 molecule Cc1c(c(on1)C)CCNC(=O)Nc2cn(c(=O)c3c2cccc3)CC(C)C −5.6 ± 0.6
7174 EN300-92031_3_1_3 molecule c1ccc2c(c1)cncc2NC(=O)[C@@]3(CCOc4c3cc(cc4)Cl)CCOC[C@@H]5[NH2+][C@H](NO5)c6[nH]ncn6 −5.6 ± 0.6
7175 MIC-UNK-5a93dd5f-4_1 molecule CC(=O)NC1CC[NH+](CC1)[C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −5.6 ± 0.4
7176 DAR-DIA-9e4459de-13_10 molecule c1cc2c(c(c1)NCOCCOc3ccc4c(c3)cncc4NC(=O)[C@H]5CCOc6c5cc(cc6)Cl)c(n(c2O)[C@@H]7CCC(=O)NC7=O)O −5.6 ± 0.6
7177 LON-WEI-5e7d1b3e-40_1 molecule CC(C)Cn1cc(c2ccccc2c1=O)NC(=O)NCCC3=CCCCC3 −5.6 ± 0.5
7178 MIC-UNK-5a93dd5f-9_7 molecule CN(C)[C@@H]1CC[N@H+](C1)[C@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −5.6 ± 0.5
7179 EN300-299532_2_1_1 molecule CC(C)([C@@H](C(=O)NC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4)O)O −5.6 ± 0.2
7180 ALP-POS-966f8da6-1_4 molecule c1ccc2c(c1)cncc2NC(=O)[C@H]3CCN(c4c3cc(cc4)Cl)Cc5cnc[nH]5 −5.6 ± 0.4
7181 EN300-717276_2_1_1 molecule CCn1cc(nn1)CC(=O)NC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5 −5.6 ± 0.2
7182 RAL-THA-05e671eb-12_1 molecule Cc1ccc2c(c1)OCC[C@@H]2C(=O)Nc3cncc4c3cccc4 −5.6 ± 0.3
7183 NAU-LAT-b7d8c353-8_2 molecule c1cc(c2cncc(c2c1)NC(=O)[C@H]3CCOc4c3cc(cc4)Cl)C[NH3+] −5.6 ± 0.3
7184 EN300-116092_2_1_1 molecule CCS(=O)(=O)NCCCOC[C@]1(CCOc2c1cc(cc2)Cl)C(=O)Nc3cncc4c3cccc4 −5.6 ± 0.4
7185 JOH-UNI-3fc3434e-5_1 molecule CN(c1cncc2c1c(ccc2)C(=O)C#C)C(=O)Cc3cccc(c3)Cl −5.6 ± 0.3
7186 LON-WEI-5e7d1b3e-31_1 molecule Cn1cc(c2ccccc2c1=O)NC(=O)NCCc3ccsc3 −5.6 ± 0.3
7187 DAR-DIA-9e4459de-11_9 molecule c1cc2c(c(c1)NCOCCOCCOc3ccc4c(c3)cncc4NC(=O)[C@H]5CCOc6c5cc(cc6)Cl)c(n(c2O)[C@@H]7CCC(=O)NC7=O)O −5.6 ± 0.7
7188 JOH-SUS-a69c159d-3_2 molecule c1ccc2c(c1)c(cnc2C(F)F)NC(=O)[C@H]3CCOc4c3cc(cc4)Cl −5.6 ± 0.4
7189 EN300-6729572_2_6_1 molecule C[C@H]([C@@H]1C[C@H]1C(=O)NC[C@]2(CCOc3c2cc(cc3)Cl)C(=O)Nc4cncc5c4cccc5)O −5.6 ± 0.2
7190 MIC-UNK-cdc2493e-21_4 molecule CC(=O)N(C)[C@H]1CC[C@H](C1)N(c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −5.6 ± 0.4
7191 EDJ-MED-92e193ae-2_1 molecule c1ccc2c(c1)cncc2NC(=O)[C@H]3CCNc4c3cc(cc4)Cl −5.6 ± 0.3
7192 JOH-UNI-ee5ed7c8-13_1 molecule CN(c1cncc2c1c(ccc2)CC(F)(F)F)C(=O)Cc3cccc(c3)Cl −5.6 ± 0.4
7193 RAL-THA-05e671eb-5_2 molecule Cc1ccc2c(c1)[C@H](CCO2)C(=O)Nc3cncc4c3cccc4 −5.6 ± 0.2
7194 VLA-UCB-1dbca3b4-12_1 molecule c1ccc2c(c1)cncc2n3c(c(n(c3=O)CC4CCCCC4)c5cccc(c5)Cl)[O-] −5.6 ± 0.3
7195 LON-WEI-5e7d1b3e-35_4 molecule Cc1ccc(cc1)C[N@H+]2CC[C@H](C2)CNC(=O)Nc3cn(c(=O)c4c3cccc4)CC(C)C −5.6 ± 0.7
7196 MAK-UNK-c749d764-22_1 molecule C[C@@H](C[NH2+]C[C@@H]1CCCO1)[C@@H](c2cccc(c2)Cl)C(=O)Nc3cncc4c3cccc4 −5.5 ± 0.7
7197 DAR-DIA-0d514e7d-32_32 molecule c1ccc2c(c1)cncc2NC(=O)[C@H]3[C@H]4C[C@H]4CO[C@H]5[C@H]3C=C(C=C5)Cl −5.5 ± 0.3
7198 MIC-UNK-9582b2c5-1_1 molecule CC(=O)N1CC[C@@H]2[C@@H](C1)CN(C(=O)[C@@H]2c3cccc(c3)Cl)c4cncc5c4cccc5 −5.5 ± 0.3
7199 DAR-DIA-076fb6ea-11_1 molecule C[NH+](C)C/C=C/C(=O)N(c1cncc2c1cccc2)C(=O)Cc3cccc(c3)Cl −5.5 ± 0.4
7200 LON-WEI-4d77710c-59_2 molecule Cn1cc(c2ccccc2c1=O)NC(=O)N(Cc3ccco3)C[C@H]4CCCO4 −5.5 ± 0.4
Last updated 2021-02-17T18:02:40.003401+00:00
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